Vibrational Frequencies calculated at mPW1PW91/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3821 |
3637 |
112.15 |
76.40 |
0.23 |
0.37 |
2 |
A' |
1169 |
1113 |
47.46 |
11.03 |
0.52 |
0.68 |
3 |
A' |
861 |
819 |
73.74 |
16.86 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 2925.4 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 2784.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.116 |
|
|
|
2 |
O |
-0.505 |
|
|
|
3 |
H |
0.388 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.737 |
0.578 |
0.000 |
1.830 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.930 |
-2.890 |
0.000 |
y |
-2.890 |
-17.302 |
0.000 |
z |
0.000 |
0.000 |
-18.622 |
|
Traceless |
| x | y | z |
x |
-0.968 |
-2.890 |
0.000 |
y |
-2.890 |
1.475 |
0.000 |
z |
0.000 |
0.000 |
-0.506 |
|
Polar |
3z2-r2 | -1.012 |
x2-y2 | -1.629 |
xy | -2.890 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.589 |
-0.137 |
0.000 |
y |
-0.137 |
4.120 |
0.000 |
z |
0.000 |
0.000 |
2.075 |
<r2> (average value of r
2) Å
2
<r2> |
28.595 |
(<r2>)1/2 |
5.347 |